![CAS 1784418-25-2 7-Oxaspiro[3.5]nonane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1784418-25-2.gif)
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1784418-25-2 / 7-oxaspiro[3.5]nonane-3-carboxylic acid
Basic Information
CAS
1784418-25-2
Multi CAS
No
Molecular Formula
C9H14O3
Molecular Weight
170.210000
Exact Mass
170.094294
SMILES
C1CC2(C1C(=O)O)CCOCC2
InChI
InChI=1S/C9H14O3/c10-8(11)7-1-2-9(7)3-5-12-6-4-9/h7H,1-6H2,(H,10,11)
InChIKey
VSUDUEXOJXIRID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.85
TPSA
46.53
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
0.9
Consensus LogP
1.1
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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